REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nmq_1_A DATA FIRST_RESID 13 DATA SEQUENCE GEEEVETFAF QAEIAQLMSL IINTFYSNKE IFLRELISNA SDALDKIRYE DATA SEQUENCE SLTDPSKLDS GKELKIDIIP NPQERTLTLV DTGIGMTKAD LINNLGTIAK DATA SEQUENCE SGTKAFMEAL QAGADISMIG QFGVGFYSAY LVAEKVVVIT KHNDDEQYAW DATA SEQUENCE ESSAGGSFTV RADHGEPIGR GTKVILHLKE DQTEYLEERR VKEVVKKHSQ DATA SEQUENCE FIGYPITLYL EKER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 13 G C 0.000 174.886 174.900 -0.023 0.000 0.946 13 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 14 E N 0.644 120.832 120.200 -0.021 0.000 2.204 14 E HA 0.024 4.400 4.350 0.043 0.000 0.194 14 E C 1.438 177.965 176.600 -0.122 0.000 0.989 14 E CA 1.039 57.428 56.400 -0.019 0.000 0.824 14 E CB 0.082 29.827 29.700 0.076 0.000 0.756 14 E HN 0.548 nan 8.360 nan 0.000 0.477 15 E N 0.845 120.928 120.200 -0.194 0.000 2.394 15 E HA 0.016 4.392 4.350 0.043 0.000 0.191 15 E C -0.523 176.027 176.600 -0.083 0.000 1.044 15 E CA -0.237 56.042 56.400 -0.202 0.000 0.939 15 E CB 0.267 29.810 29.700 -0.262 0.000 1.089 15 E HN 0.216 nan 8.360 nan 0.000 0.456 16 E N 1.546 121.714 120.200 -0.053 0.000 2.652 16 E HA -0.066 4.310 4.350 0.043 0.000 0.255 16 E C -0.492 176.094 176.600 -0.023 0.000 0.952 16 E CA -0.058 56.321 56.400 -0.035 0.000 0.947 16 E CB 0.627 30.311 29.700 -0.027 0.000 0.912 16 E HN -0.098 nan 8.360 nan 0.000 0.489 17 V N 5.622 125.512 119.914 -0.040 0.000 2.583 17 V HA 0.056 4.202 4.120 0.043 0.000 0.287 17 V C 0.252 176.282 176.094 -0.107 0.000 1.051 17 V CA 0.107 62.377 62.300 -0.050 0.000 1.010 17 V CB 1.158 32.941 31.823 -0.067 0.000 0.988 17 V HN 0.678 nan 8.190 nan 0.000 0.478 18 E N 2.766 122.883 120.200 -0.139 0.000 2.212 18 E HA 0.596 4.972 4.350 0.043 0.000 0.268 18 E C -1.151 175.088 176.600 -0.601 0.000 0.902 18 E CA -0.787 55.390 56.400 -0.370 0.000 0.779 18 E CB 1.872 31.338 29.700 -0.390 0.000 1.172 18 E HN 0.485 nan 8.360 nan 0.000 0.409 19 T N 2.652 116.756 114.554 -0.750 0.000 2.824 19 T HA 0.520 4.896 4.350 0.043 0.000 0.280 19 T C -0.881 173.198 174.700 -1.034 0.000 0.995 19 T CA -0.422 61.250 62.100 -0.714 0.000 1.009 19 T CB 0.211 68.828 68.868 -0.419 0.000 0.955 19 T HN 0.309 nan 8.240 nan 0.000 0.452 20 F N 0.845 120.370 119.950 -0.709 0.000 2.576 20 F HA 0.671 5.223 4.527 0.043 0.000 0.313 20 F C 0.380 175.761 175.800 -0.699 0.000 1.078 20 F CA -1.367 56.187 58.000 -0.743 0.000 0.921 20 F CB 1.446 39.755 39.000 -1.152 0.000 1.232 20 F HN 0.617 nan 8.300 nan 0.000 0.459 21 A N 2.009 124.729 122.820 -0.165 0.000 2.363 21 A HA 0.573 4.919 4.320 0.043 0.000 0.270 21 A C -0.813 176.845 177.584 0.124 0.000 1.121 21 A CA -0.284 51.726 52.037 -0.044 0.000 0.800 21 A CB -0.050 18.967 19.000 0.029 0.000 1.052 21 A HN 0.535 nan 8.150 nan 0.000 0.493 22 F N 1.092 121.216 119.950 0.290 0.000 2.496 22 F HA 0.118 4.671 4.527 0.045 0.000 0.344 22 F C 1.478 177.380 175.800 0.170 0.000 1.155 22 F CA 0.524 58.716 58.000 0.321 0.000 1.302 22 F CB 0.576 39.709 39.000 0.222 0.000 1.159 22 F HN 0.521 nan 8.300 nan 0.000 0.595 23 Q N 1.650 121.664 119.800 0.356 0.000 2.333 23 Q HA -0.005 4.361 4.340 0.043 0.000 0.299 23 Q C 1.255 177.336 176.000 0.134 0.000 1.067 23 Q CA 0.564 56.478 55.803 0.184 0.000 0.943 23 Q CB 0.469 29.282 28.738 0.125 0.000 1.233 23 Q HN 0.895 nan 8.270 nan 0.000 0.401 24 A N 3.861 126.732 122.820 0.085 0.000 1.940 24 A HA -0.294 4.052 4.320 0.043 0.000 0.221 24 A C 1.784 179.372 177.584 0.006 0.000 1.190 24 A CA 2.231 54.296 52.037 0.048 0.000 0.647 24 A CB -0.222 18.796 19.000 0.029 0.000 0.821 24 A HN 0.771 nan 8.150 nan 0.000 0.457 25 E N -0.359 119.835 120.200 -0.011 0.000 2.107 25 E HA -0.044 4.332 4.350 0.043 0.000 0.191 25 E C 1.823 178.355 176.600 -0.113 0.000 0.982 25 E CA 1.116 57.487 56.400 -0.050 0.000 0.809 25 E CB -0.279 29.399 29.700 -0.038 0.000 0.756 25 E HN 0.728 nan 8.360 nan 0.000 0.459 26 I N 0.534 121.020 120.570 -0.140 0.000 2.286 26 I HA -0.214 3.981 4.170 0.043 0.000 0.245 26 I C 2.288 178.184 176.117 -0.368 0.000 1.104 26 I CA 0.876 61.975 61.300 -0.335 0.000 1.397 26 I CB -0.271 37.524 38.000 -0.341 0.000 1.072 26 I HN 0.090 nan 8.210 nan 0.000 0.417 27 A N 1.231 123.951 122.820 -0.167 0.000 1.908 27 A HA -0.276 4.070 4.320 0.043 0.000 0.218 27 A C 2.330 179.834 177.584 -0.133 0.000 1.181 27 A CA 2.013 53.977 52.037 -0.122 0.000 0.627 27 A CB -0.781 18.250 19.000 0.051 0.000 0.818 27 A HN 0.644 nan 8.150 nan 0.000 0.445 28 Q N -0.876 118.861 119.800 -0.105 0.000 2.079 28 Q HA -0.111 4.254 4.340 0.043 0.000 0.200 28 Q C 1.972 177.902 176.000 -0.117 0.000 0.974 28 Q CA 1.433 57.180 55.803 -0.093 0.000 0.840 28 Q CB -0.669 28.027 28.738 -0.070 0.000 0.898 28 Q HN 0.427 nan 8.270 nan 0.000 0.430 29 L N 1.066 122.199 121.223 -0.149 0.000 1.997 29 L HA -0.196 4.170 4.340 0.043 0.000 0.216 29 L C 2.461 179.247 176.870 -0.140 0.000 1.074 29 L CA 2.054 56.810 54.840 -0.140 0.000 0.763 29 L CB -0.464 41.484 42.059 -0.185 0.000 0.890 29 L HN 0.297 nan 8.230 nan 0.000 0.434 30 M N -1.700 117.759 119.600 -0.234 0.000 2.159 30 M HA -0.205 4.301 4.480 0.043 0.000 0.263 30 M C 2.498 178.714 176.300 -0.139 0.000 1.063 30 M CA 1.901 57.063 55.300 -0.231 0.000 1.110 30 M CB -0.586 31.767 32.600 -0.412 0.000 1.374 30 M HN 0.474 nan 8.290 nan 0.000 0.411 31 S N 0.932 116.563 115.700 -0.115 0.000 2.368 31 S HA -0.138 4.358 4.470 0.043 0.000 0.225 31 S C 1.827 176.405 174.600 -0.037 0.000 1.030 31 S CA 1.071 59.235 58.200 -0.061 0.000 0.999 31 S CB -0.252 62.919 63.200 -0.049 0.000 0.844 31 S HN 0.494 nan 8.310 nan 0.000 0.459 32 L N 0.711 121.903 121.223 -0.051 0.000 2.056 32 L HA -0.031 4.335 4.340 0.043 0.000 0.207 32 L C 2.156 179.013 176.870 -0.022 0.000 1.078 32 L CA 1.196 56.008 54.840 -0.047 0.000 0.749 32 L CB -0.286 41.722 42.059 -0.085 0.000 0.901 32 L HN 0.331 nan 8.230 nan 0.000 0.433 33 I N 0.070 120.635 120.570 -0.009 0.000 2.252 33 I HA -0.291 3.905 4.170 0.043 0.000 0.245 33 I C 2.445 178.593 176.117 0.052 0.000 1.102 33 I CA 1.684 63.001 61.300 0.028 0.000 1.385 33 I CB -0.716 37.320 38.000 0.061 0.000 1.064 33 I HN 0.316 nan 8.210 nan 0.000 0.414 34 I N 0.528 121.124 120.570 0.044 0.000 2.406 34 I HA -0.209 3.987 4.170 0.043 0.000 0.249 34 I C 1.791 177.948 176.117 0.068 0.000 1.122 34 I CA 0.995 62.335 61.300 0.067 0.000 1.431 34 I CB -0.230 37.801 38.000 0.053 0.000 1.087 34 I HN 0.251 nan 8.210 nan 0.000 0.424 35 N N -0.282 118.449 118.700 0.051 0.000 2.282 35 N HA 0.069 4.834 4.740 0.043 0.000 0.185 35 N C 0.258 175.821 175.510 0.087 0.000 1.099 35 N CA 0.239 53.327 53.050 0.063 0.000 0.878 35 N CB 0.465 38.976 38.487 0.040 0.000 0.993 35 N HN 0.191 nan 8.380 nan 0.000 0.481 36 T N 1.489 116.090 114.554 0.078 0.000 2.919 36 T HA 0.060 4.436 4.350 0.043 0.000 0.302 36 T C -0.108 174.711 174.700 0.198 0.000 1.031 36 T CA -0.255 61.911 62.100 0.110 0.000 1.127 36 T CB 0.607 69.506 68.868 0.051 0.000 0.952 36 T HN 0.001 nan 8.240 nan 0.000 0.540 37 F N 4.861 124.865 119.950 0.090 0.000 2.462 37 F HA 0.403 4.957 4.527 0.046 0.000 0.360 37 F C -0.656 175.261 175.800 0.195 0.000 1.134 37 F CA -1.016 57.050 58.000 0.110 0.000 1.148 37 F CB -0.254 38.788 39.000 0.069 0.000 1.147 37 F HN 0.542 nan 8.300 nan 0.000 0.550 38 Y N 4.478 124.474 120.300 -0.507 0.000 2.358 38 Y HA 0.260 4.831 4.550 0.035 0.000 0.324 38 Y C 0.095 175.765 175.900 -0.382 0.000 1.123 38 Y CA -0.534 57.330 58.100 -0.393 0.000 1.067 38 Y CB 1.629 40.009 38.460 -0.134 0.000 1.230 38 Y HN 0.460 nan 8.280 nan 0.000 0.429 39 S N 2.906 118.095 115.700 -0.851 0.000 2.439 39 S HA -0.076 4.420 4.470 0.043 0.000 0.224 39 S C 0.757 175.120 174.600 -0.395 0.000 1.029 39 S CA 0.493 58.368 58.200 -0.542 0.000 0.946 39 S CB -0.135 62.806 63.200 -0.432 0.000 0.797 39 S HN 0.646 nan 8.310 nan 0.000 0.504 40 N N 2.180 120.470 118.700 -0.684 0.000 3.193 40 N HA 0.108 4.874 4.740 0.043 0.000 0.312 40 N C 0.639 176.179 175.510 0.049 0.000 1.261 40 N CA 0.057 52.931 53.050 -0.293 0.000 1.208 40 N CB -0.183 38.104 38.487 -0.333 0.000 1.471 40 N HN 0.228 nan 8.380 nan 0.000 0.548 41 K N 0.024 120.498 120.400 0.124 0.000 2.283 41 K HA -0.140 4.206 4.320 0.043 0.000 0.202 41 K C 1.363 178.121 176.600 0.264 0.000 1.048 41 K CA 0.987 57.413 56.287 0.232 0.000 0.948 41 K CB 0.155 32.771 32.500 0.194 0.000 0.742 41 K HN 0.611 nan 8.250 nan 0.000 0.458 42 E N 1.532 121.871 120.200 0.233 0.000 2.401 42 E HA -0.189 4.187 4.350 0.043 0.000 0.199 42 E C 1.665 178.212 176.600 -0.088 0.000 1.023 42 E CA 0.938 57.401 56.400 0.106 0.000 0.859 42 E CB -0.649 29.194 29.700 0.239 0.000 0.780 42 E HN 0.485 nan 8.360 nan 0.000 0.523 43 I N -0.328 120.252 120.570 0.016 0.000 2.700 43 I HA -0.139 4.056 4.170 0.043 0.000 0.261 43 I C 2.278 178.317 176.117 -0.131 0.000 1.219 43 I CA 0.752 62.001 61.300 -0.085 0.000 1.463 43 I CB -0.891 37.097 38.000 -0.020 0.000 1.092 43 I HN 0.136 nan 8.210 nan 0.000 0.452 44 F N 0.759 120.641 119.950 -0.112 0.000 2.202 44 F HA -0.126 4.429 4.527 0.046 0.000 0.301 44 F C 1.861 177.575 175.800 -0.143 0.000 1.082 44 F CA 1.293 59.202 58.000 -0.152 0.000 1.313 44 F CB -0.938 37.937 39.000 -0.209 0.000 1.024 44 F HN 0.162 nan 8.300 nan 0.000 0.495 45 L N 0.951 121.416 121.223 -1.263 0.000 2.072 45 L HA 0.020 4.386 4.340 0.043 0.000 0.205 45 L C 2.827 179.472 176.870 -0.376 0.000 1.079 45 L CA 1.472 55.749 54.840 -0.938 0.000 0.752 45 L CB -0.882 40.624 42.059 -0.922 0.000 0.906 45 L HN 0.228 nan 8.230 nan 0.000 0.436 46 R N -0.540 119.796 120.500 -0.273 0.000 2.091 46 R HA -0.178 4.188 4.340 0.043 0.000 0.238 46 R C 1.934 178.163 176.300 -0.119 0.000 1.136 46 R CA 1.658 57.671 56.100 -0.145 0.000 0.959 46 R CB -0.086 30.127 30.300 -0.146 0.000 0.856 46 R HN 0.411 nan 8.270 nan 0.000 0.437 47 E N 0.594 120.717 120.200 -0.128 0.000 2.107 47 E HA -0.140 4.236 4.350 0.043 0.000 0.191 47 E C 2.144 178.715 176.600 -0.050 0.000 0.982 47 E CA 0.857 57.212 56.400 -0.075 0.000 0.809 47 E CB -0.182 29.481 29.700 -0.062 0.000 0.756 47 E HN 0.418 nan 8.360 nan 0.000 0.459 48 L N 0.381 121.567 121.223 -0.060 0.000 2.156 48 L HA -0.038 4.327 4.340 0.043 0.000 0.208 48 L C 2.486 179.339 176.870 -0.030 0.000 1.095 48 L CA 0.578 55.405 54.840 -0.020 0.000 0.770 48 L CB -0.295 41.762 42.059 -0.003 0.000 0.914 48 L HN 0.053 nan 8.230 nan 0.000 0.439 49 I N -0.930 119.606 120.570 -0.056 0.000 2.315 49 I HA -0.243 3.953 4.170 0.043 0.000 0.248 49 I C 2.612 178.722 176.117 -0.012 0.000 1.117 49 I CA 0.920 62.200 61.300 -0.034 0.000 1.404 49 I CB -0.127 37.849 38.000 -0.040 0.000 1.071 49 I HN 0.139 nan 8.210 nan 0.000 0.419 50 S N 0.777 116.466 115.700 -0.018 0.000 2.368 50 S HA -0.147 4.349 4.470 0.043 0.000 0.225 50 S C 1.762 176.358 174.600 -0.006 0.000 1.030 50 S CA 1.285 59.482 58.200 -0.004 0.000 0.999 50 S CB -0.295 62.895 63.200 -0.016 0.000 0.844 50 S HN 0.432 nan 8.310 nan 0.000 0.459 51 N N 2.011 120.701 118.700 -0.016 0.000 2.120 51 N HA -0.027 4.739 4.740 0.043 0.000 0.188 51 N C 1.800 177.288 175.510 -0.036 0.000 1.024 51 N CA 1.356 54.391 53.050 -0.025 0.000 0.852 51 N CB -0.718 37.758 38.487 -0.018 0.000 1.003 51 N HN 0.404 nan 8.380 nan 0.000 0.424 52 A N 0.186 122.986 122.820 -0.034 0.000 1.902 52 A HA -0.135 4.211 4.320 0.043 0.000 0.217 52 A C 2.487 180.020 177.584 -0.086 0.000 1.181 52 A CA 1.971 53.973 52.037 -0.059 0.000 0.623 52 A CB -1.029 17.943 19.000 -0.047 0.000 0.818 52 A HN 0.310 nan 8.150 nan 0.000 0.443 53 S N -0.225 115.460 115.700 -0.024 0.000 2.359 53 S HA -0.210 4.286 4.470 0.043 0.000 0.224 53 S C 1.709 176.331 174.600 0.038 0.000 1.035 53 S CA 1.825 60.050 58.200 0.042 0.000 1.018 53 S CB -0.562 62.724 63.200 0.143 0.000 0.876 53 S HN 0.595 nan 8.310 nan 0.000 0.448 54 D N 1.357 121.768 120.400 0.019 0.000 2.123 54 D HA -0.045 4.621 4.640 0.043 0.000 0.196 54 D C 2.156 178.442 176.300 -0.023 0.000 0.992 54 D CA 1.320 55.325 54.000 0.008 0.000 0.833 54 D CB -0.677 40.117 40.800 -0.010 0.000 0.954 54 D HN 0.492 nan 8.370 nan 0.000 0.455 55 A N 0.393 123.179 122.820 -0.058 0.000 1.972 55 A HA -0.091 4.255 4.320 0.043 0.000 0.219 55 A C 2.363 179.883 177.584 -0.106 0.000 1.169 55 A CA 0.817 52.811 52.037 -0.071 0.000 0.635 55 A CB -0.638 18.314 19.000 -0.080 0.000 0.810 55 A HN 0.195 nan 8.150 nan 0.000 0.446 56 L N -0.706 120.396 121.223 -0.201 0.000 2.072 56 L HA -0.133 4.233 4.340 0.043 0.000 0.205 56 L C 2.060 178.844 176.870 -0.144 0.000 1.079 56 L CA 1.128 55.753 54.840 -0.358 0.000 0.752 56 L CB -0.525 40.957 42.059 -0.962 0.000 0.906 56 L HN 0.255 nan 8.230 nan 0.000 0.436 57 D N 0.287 120.701 120.400 0.022 0.000 2.116 57 D HA -0.248 4.418 4.640 0.043 0.000 0.193 57 D C 2.080 178.453 176.300 0.120 0.000 0.998 57 D CA 1.372 55.474 54.000 0.171 0.000 0.836 57 D CB -0.030 40.860 40.800 0.150 0.000 0.951 57 D HN 0.182 nan 8.370 nan 0.000 0.449 58 K N 0.052 120.485 120.400 0.055 0.000 2.057 58 K HA -0.140 4.206 4.320 0.043 0.000 0.207 58 K C 2.034 178.678 176.600 0.075 0.000 1.049 58 K CA 0.755 57.079 56.287 0.061 0.000 0.931 58 K CB -0.216 32.297 32.500 0.022 0.000 0.714 58 K HN 0.004 nan 8.250 nan 0.000 0.440 59 I N 1.197 121.779 120.570 0.020 0.000 2.353 59 I HA -0.124 4.072 4.170 0.043 0.000 0.248 59 I C 2.224 178.359 176.117 0.029 0.000 1.119 59 I CA 1.172 62.469 61.300 -0.005 0.000 1.417 59 I CB -0.342 37.623 38.000 -0.060 0.000 1.078 59 I HN 0.151 nan 8.210 nan 0.000 0.421 60 R N -1.023 119.515 120.500 0.064 0.000 2.073 60 R HA -0.257 4.109 4.340 0.043 0.000 0.234 60 R C 2.458 178.807 176.300 0.081 0.000 1.134 60 R CA 1.915 58.068 56.100 0.088 0.000 0.952 60 R CB -0.657 29.739 30.300 0.161 0.000 0.850 60 R HN 0.418 nan 8.270 nan 0.000 0.433 61 Y N 1.348 121.665 120.300 0.028 0.000 2.145 61 Y HA -0.184 4.392 4.550 0.044 0.000 0.286 61 Y C 1.976 177.882 175.900 0.010 0.000 1.145 61 Y CA 2.061 60.173 58.100 0.020 0.000 1.148 61 Y CB 0.072 38.544 38.460 0.020 0.000 0.981 61 Y HN 0.191 nan 8.280 nan 0.000 0.507 62 E N -0.814 119.466 120.200 0.134 0.000 2.106 62 E HA -0.203 4.173 4.350 0.043 0.000 0.192 62 E C 2.310 178.899 176.600 -0.017 0.000 0.984 62 E CA 1.339 57.776 56.400 0.062 0.000 0.806 62 E CB -0.245 29.495 29.700 0.067 0.000 0.750 62 E HN 0.524 nan 8.360 nan 0.000 0.458 63 S N 0.847 116.532 115.700 -0.024 0.000 2.442 63 S HA -0.129 4.366 4.470 0.043 0.000 0.236 63 S C 2.012 176.572 174.600 -0.066 0.000 1.007 63 S CA 0.638 58.816 58.200 -0.038 0.000 0.965 63 S CB -0.396 62.790 63.200 -0.024 0.000 0.773 63 S HN 0.183 nan 8.310 nan 0.000 0.504 64 L N 0.776 121.925 121.223 -0.123 0.000 2.046 64 L HA -0.078 4.288 4.340 0.043 0.000 0.208 64 L C 3.038 179.831 176.870 -0.128 0.000 1.077 64 L CA 1.676 56.420 54.840 -0.160 0.000 0.747 64 L CB -1.325 40.550 42.059 -0.306 0.000 0.896 64 L HN 0.369 nan 8.230 nan 0.000 0.432 65 T N -1.583 112.898 114.554 -0.123 0.000 2.698 65 T HA -0.131 4.245 4.350 0.043 0.000 0.260 65 T C 0.691 175.366 174.700 -0.043 0.000 1.044 65 T CA 1.115 63.173 62.100 -0.070 0.000 1.149 65 T CB -0.085 68.759 68.868 -0.039 0.000 0.864 65 T HN 0.134 nan 8.240 nan 0.000 0.419 66 D N 1.205 121.584 120.400 -0.034 0.000 2.464 66 D HA 0.280 4.946 4.640 0.043 0.000 0.243 66 D C -2.167 174.118 176.300 -0.024 0.000 1.104 66 D CA -2.596 51.391 54.000 -0.022 0.000 0.883 66 D CB 1.610 42.404 40.800 -0.010 0.000 1.050 66 D HN -0.002 nan 8.370 nan 0.000 0.524 67 P HA -0.100 nan 4.420 nan 0.000 0.223 67 P C 1.337 178.625 177.300 -0.019 0.000 1.151 67 P CA 0.704 63.790 63.100 -0.024 0.000 0.787 67 P CB 0.122 31.808 31.700 -0.022 0.000 0.788 68 S N -0.132 115.558 115.700 -0.016 0.000 2.469 68 S HA -0.131 4.365 4.470 0.043 0.000 0.238 68 S C 1.699 176.288 174.600 -0.018 0.000 0.998 68 S CA 0.818 59.010 58.200 -0.014 0.000 0.957 68 S CB -0.959 62.235 63.200 -0.010 0.000 0.764 68 S HN 0.167 nan 8.310 nan 0.000 0.514 69 K N 0.672 121.059 120.400 -0.023 0.000 2.360 69 K HA 0.102 4.447 4.320 0.043 0.000 0.201 69 K C 1.243 177.820 176.600 -0.039 0.000 1.046 69 K CA 0.935 57.201 56.287 -0.035 0.000 0.945 69 K CB -0.341 32.136 32.500 -0.039 0.000 0.750 69 K HN 0.468 nan 8.250 nan 0.000 0.464 70 L N 0.424 121.631 121.223 -0.028 0.000 2.607 70 L HA 0.015 4.381 4.340 0.043 0.000 0.228 70 L C 0.818 177.676 176.870 -0.019 0.000 1.123 70 L CA -0.131 54.694 54.840 -0.025 0.000 0.890 70 L CB 0.083 42.132 42.059 -0.017 0.000 1.103 70 L HN 0.014 nan 8.230 nan 0.000 0.468 71 D N 0.315 120.704 120.400 -0.018 0.000 2.221 71 D HA -0.154 4.512 4.640 0.043 0.000 0.204 71 D C 2.084 178.376 176.300 -0.015 0.000 0.982 71 D CA 1.574 55.566 54.000 -0.014 0.000 0.857 71 D CB 0.084 40.876 40.800 -0.012 0.000 0.934 71 D HN 0.333 nan 8.370 nan 0.000 0.475 72 S N -0.696 114.992 115.700 -0.020 0.000 2.650 72 S HA 0.366 4.861 4.470 0.043 0.000 0.219 72 S C 0.946 175.535 174.600 -0.018 0.000 0.960 72 S CA 0.143 58.331 58.200 -0.020 0.000 0.925 72 S CB 0.298 63.481 63.200 -0.029 0.000 0.775 72 S HN 0.273 nan 8.310 nan 0.000 0.525 73 G N 0.880 109.670 108.800 -0.016 0.000 2.677 73 G HA2 0.065 4.051 3.960 0.043 0.000 0.321 73 G HA3 0.065 4.051 3.960 0.043 0.000 0.321 73 G C -0.028 174.866 174.900 -0.010 0.000 1.449 73 G CA -0.764 44.330 45.100 -0.011 0.000 1.064 73 G HN 0.002 nan 8.290 nan 0.000 0.627 74 K N 0.370 120.768 120.400 -0.003 0.000 2.167 74 K HA 0.011 4.356 4.320 0.043 0.000 0.203 74 K C 1.045 177.651 176.600 0.010 0.000 1.052 74 K CA 0.490 56.778 56.287 0.002 0.000 0.956 74 K CB 0.326 32.829 32.500 0.006 0.000 0.735 74 K HN 0.669 nan 8.250 nan 0.000 0.451 75 E N 1.388 121.595 120.200 0.011 0.000 2.316 75 E HA 0.105 4.481 4.350 0.043 0.000 0.275 75 E C -0.891 175.719 176.600 0.017 0.000 1.029 75 E CA -0.100 56.314 56.400 0.023 0.000 0.871 75 E CB 0.489 30.204 29.700 0.024 0.000 1.022 75 E HN 0.048 nan 8.360 nan 0.000 0.418 76 L N 6.449 127.698 121.223 0.043 0.000 2.295 76 L HA 0.447 4.813 4.340 0.043 0.000 0.281 76 L C -0.233 176.664 176.870 0.045 0.000 1.018 76 L CA -0.480 54.364 54.840 0.007 0.000 0.841 76 L CB 0.532 42.622 42.059 0.052 0.000 1.218 76 L HN 0.537 nan 8.230 nan 0.000 0.424 77 K N 3.170 123.557 120.400 -0.021 0.000 2.578 77 K HA 0.737 5.083 4.320 0.043 0.000 0.287 77 K C -1.517 175.081 176.600 -0.003 0.000 1.010 77 K CA -0.933 55.377 56.287 0.037 0.000 0.889 77 K CB 2.292 34.831 32.500 0.064 0.000 1.514 77 K HN 0.324 nan 8.250 nan 0.000 0.424 78 I N 1.291 121.884 120.570 0.039 0.000 2.466 78 I HA 0.322 4.518 4.170 0.043 0.000 0.289 78 I C -1.297 174.852 176.117 0.053 0.000 1.026 78 I CA -0.869 60.445 61.300 0.023 0.000 1.078 78 I CB 2.084 40.098 38.000 0.024 0.000 1.249 78 I HN 0.533 nan 8.210 nan 0.000 0.429 79 D N 7.154 127.571 120.400 0.027 0.000 2.362 79 D HA 0.580 5.245 4.640 0.043 0.000 0.247 79 D C -0.532 175.712 176.300 -0.094 0.000 1.050 79 D CA -0.134 53.882 54.000 0.027 0.000 0.839 79 D CB 2.794 43.589 40.800 -0.007 0.000 1.283 79 D HN 0.277 nan 8.370 nan 0.000 0.477 80 I N 2.641 123.162 120.570 -0.082 0.000 2.389 80 I HA 0.392 4.588 4.170 0.043 0.000 0.288 80 I C -0.276 175.732 176.117 -0.183 0.000 0.999 80 I CA -0.622 60.617 61.300 -0.102 0.000 1.129 80 I CB 1.458 39.451 38.000 -0.012 0.000 1.288 80 I HN 0.111 nan 8.210 nan 0.000 0.444 81 I N 8.264 128.688 120.570 -0.244 0.000 2.466 81 I HA 0.338 4.534 4.170 0.043 0.000 0.279 81 I C -2.568 173.489 176.117 -0.101 0.000 1.033 81 I CA -1.796 59.329 61.300 -0.290 0.000 1.123 81 I CB 1.861 39.574 38.000 -0.477 0.000 1.237 81 I HN 0.252 nan 8.210 nan 0.000 0.460 82 P HA 0.222 nan 4.420 nan 0.000 0.297 82 P C -1.091 176.217 177.300 0.013 0.000 1.319 82 P CA -0.464 62.645 63.100 0.015 0.000 0.810 82 P CB 1.336 33.067 31.700 0.051 0.000 0.947 83 N N 4.818 123.517 118.700 -0.002 0.000 2.569 83 N HA 0.268 5.033 4.740 0.043 0.000 0.254 83 N C -2.071 173.442 175.510 0.006 0.000 1.004 83 N CA -2.468 50.584 53.050 0.004 0.000 0.904 83 N CB 1.341 39.823 38.487 -0.008 0.000 1.165 83 N HN 0.044 nan 8.380 nan 0.000 0.513 84 P HA -0.095 nan 4.420 nan 0.000 0.216 84 P C 1.208 178.517 177.300 0.016 0.000 1.153 84 P CA 1.076 64.186 63.100 0.016 0.000 0.848 84 P CB 0.537 32.247 31.700 0.017 0.000 0.787 85 Q N -0.397 119.414 119.800 0.018 0.000 2.167 85 Q HA -0.132 4.234 4.340 0.043 0.000 0.202 85 Q C 1.674 177.689 176.000 0.024 0.000 0.970 85 Q CA 1.186 57.002 55.803 0.020 0.000 0.855 85 Q CB -0.282 28.468 28.738 0.021 0.000 0.911 85 Q HN 0.474 nan 8.270 nan 0.000 0.438 86 E N 0.153 120.364 120.200 0.020 0.000 2.474 86 E HA 0.049 4.425 4.350 0.043 0.000 0.194 86 E C -0.156 176.458 176.600 0.023 0.000 1.041 86 E CA -0.195 56.221 56.400 0.026 0.000 0.874 86 E CB 0.296 30.005 29.700 0.014 0.000 0.914 86 E HN 0.237 nan 8.360 nan 0.000 0.498 87 R N 1.349 121.856 120.500 0.011 0.000 3.333 87 R HA -0.122 4.244 4.340 0.043 0.000 0.256 87 R C -0.277 175.998 176.300 -0.042 0.000 1.010 87 R CA 1.106 57.210 56.100 0.007 0.000 0.680 87 R CB -2.646 27.675 30.300 0.034 0.000 1.102 87 R HN 0.276 nan 8.270 nan 0.000 0.440 88 T N -2.370 112.134 114.554 -0.084 0.000 2.893 88 T HA 0.671 5.047 4.350 0.043 0.000 0.291 88 T C -0.522 174.121 174.700 -0.096 0.000 1.028 88 T CA -1.136 60.862 62.100 -0.170 0.000 0.995 88 T CB 2.433 71.140 68.868 -0.268 0.000 1.051 88 T HN 0.125 nan 8.240 nan 0.000 0.470 89 L N 1.997 123.161 121.223 -0.098 0.000 2.356 89 L HA 0.738 5.104 4.340 0.043 0.000 0.277 89 L C -0.671 176.160 176.870 -0.064 0.000 0.996 89 L CA -0.059 54.757 54.840 -0.040 0.000 0.822 89 L CB 1.974 44.053 42.059 0.034 0.000 1.256 89 L HN 0.985 nan 8.230 nan 0.000 0.413 90 T N 5.750 120.260 114.554 -0.074 0.000 2.841 90 T HA 0.714 5.090 4.350 0.043 0.000 0.283 90 T C -0.904 173.750 174.700 -0.076 0.000 1.000 90 T CA -0.313 61.739 62.100 -0.079 0.000 0.977 90 T CB 1.361 70.167 68.868 -0.103 0.000 0.979 90 T HN 0.339 nan 8.240 nan 0.000 0.446 91 L N 3.116 124.312 121.223 -0.044 0.000 2.325 91 L HA 0.639 5.005 4.340 0.043 0.000 0.281 91 L C -0.646 176.201 176.870 -0.038 0.000 1.004 91 L CA -0.670 54.145 54.840 -0.041 0.000 0.823 91 L CB 1.766 43.817 42.059 -0.013 0.000 1.236 91 L HN 0.401 nan 8.230 nan 0.000 0.415 92 V N 1.547 121.429 119.914 -0.053 0.000 2.487 92 V HA 0.634 4.780 4.120 0.043 0.000 0.298 92 V C -0.761 175.312 176.094 -0.036 0.000 1.028 92 V CA -0.671 61.604 62.300 -0.042 0.000 0.860 92 V CB 1.782 33.574 31.823 -0.051 0.000 0.991 92 V HN 0.841 nan 8.190 nan 0.000 0.427 93 D N 1.506 121.883 120.400 -0.039 0.000 2.419 93 D HA 0.501 5.166 4.640 0.043 0.000 0.234 93 D C 0.353 176.617 176.300 -0.060 0.000 1.014 93 D CA -0.455 53.509 54.000 -0.059 0.000 0.919 93 D CB 2.028 42.779 40.800 -0.082 0.000 1.366 93 D HN 0.509 nan 8.370 nan 0.000 0.490 94 T N -1.250 113.257 114.554 -0.078 0.000 3.260 94 T HA 0.488 4.864 4.350 0.043 0.000 0.254 94 T C 0.978 175.618 174.700 -0.100 0.000 0.951 94 T CA -0.497 61.561 62.100 -0.069 0.000 0.918 94 T CB -0.404 68.434 68.868 -0.050 0.000 1.098 94 T HN 0.519 nan 8.240 nan 0.000 0.563 95 G N 1.133 109.865 108.800 -0.114 0.000 2.486 95 G HA2 0.383 4.368 3.960 0.043 0.000 0.272 95 G HA3 0.383 4.368 3.960 0.043 0.000 0.272 95 G C 0.805 175.647 174.900 -0.097 0.000 1.426 95 G CA -0.537 44.489 45.100 -0.124 0.000 1.058 95 G HN 0.395 nan 8.290 nan 0.000 0.531 96 I N -0.086 120.433 120.570 -0.085 0.000 2.676 96 I HA 0.216 4.412 4.170 0.043 0.000 0.259 96 I C 1.448 177.516 176.117 -0.081 0.000 1.194 96 I CA 1.809 63.044 61.300 -0.108 0.000 1.473 96 I CB -0.546 37.426 38.000 -0.046 0.000 1.096 96 I HN 1.033 nan 8.210 nan 0.000 0.443 97 G N 0.630 109.432 108.800 0.004 0.000 2.860 97 G HA2 -0.264 3.722 3.960 0.043 0.000 0.553 97 G HA3 -0.264 3.722 3.960 0.043 0.000 0.553 97 G C -0.400 174.612 174.900 0.187 0.000 1.439 97 G CA -0.189 44.958 45.100 0.078 0.000 0.879 97 G HN 0.219 nan 8.290 nan 0.000 0.545 98 M N 1.247 120.916 119.600 0.115 0.000 2.321 98 M HA 0.482 4.988 4.480 0.043 0.000 0.315 98 M C 0.927 177.228 176.300 0.001 0.000 1.052 98 M CA -0.356 54.948 55.300 0.005 0.000 0.936 98 M CB 2.312 34.856 32.600 -0.093 0.000 1.639 98 M HN 1.058 nan 8.290 nan 0.000 0.433 99 T N -1.274 113.189 114.554 -0.152 0.000 2.788 99 T HA 0.259 4.635 4.350 0.043 0.000 0.287 99 T C 0.968 175.528 174.700 -0.233 0.000 1.007 99 T CA -0.576 61.434 62.100 -0.151 0.000 1.005 99 T CB 1.243 69.954 68.868 -0.262 0.000 1.012 99 T HN 0.817 nan 8.240 nan 0.000 0.530 100 K N 0.446 120.613 120.400 -0.388 0.000 2.032 100 K HA -0.124 4.222 4.320 0.043 0.000 0.209 100 K C 2.490 178.901 176.600 -0.315 0.000 1.048 100 K CA 1.382 57.294 56.287 -0.625 0.000 0.927 100 K CB -0.920 31.200 32.500 -0.634 0.000 0.712 100 K HN 0.742 nan 8.250 nan 0.000 0.441 101 A N 1.610 124.302 122.820 -0.214 0.000 1.908 101 A HA -0.227 4.119 4.320 0.043 0.000 0.218 101 A C 1.693 179.183 177.584 -0.156 0.000 1.181 101 A CA 2.106 54.049 52.037 -0.157 0.000 0.627 101 A CB -0.621 18.308 19.000 -0.118 0.000 0.818 101 A HN 0.416 nan 8.150 nan 0.000 0.445 102 D N 0.102 120.398 120.400 -0.174 0.000 2.092 102 D HA -0.138 4.528 4.640 0.043 0.000 0.193 102 D C 2.004 178.192 176.300 -0.187 0.000 0.994 102 D CA 1.372 55.270 54.000 -0.170 0.000 0.828 102 D CB -0.409 40.283 40.800 -0.181 0.000 0.963 102 D HN 0.472 nan 8.370 nan 0.000 0.450 103 L N 0.370 121.475 121.223 -0.197 0.000 2.056 103 L HA -0.108 4.258 4.340 0.043 0.000 0.207 103 L C 2.569 179.388 176.870 -0.084 0.000 1.078 103 L CA 0.805 55.546 54.840 -0.165 0.000 0.749 103 L CB -0.268 41.756 42.059 -0.058 0.000 0.901 103 L HN 0.022 nan 8.230 nan 0.000 0.433 104 I N -0.792 119.708 120.570 -0.117 0.000 2.400 104 I HA -0.155 4.041 4.170 0.043 0.000 0.248 104 I C 1.948 178.007 176.117 -0.098 0.000 1.109 104 I CA 0.997 62.192 61.300 -0.176 0.000 1.425 104 I CB -0.175 37.549 38.000 -0.460 0.000 1.094 104 I HN 0.342 nan 8.210 nan 0.000 0.425 105 N N 0.022 118.661 118.700 -0.102 0.000 2.684 105 N HA 0.044 4.810 4.740 0.043 0.000 0.220 105 N C 1.442 176.927 175.510 -0.043 0.000 1.037 105 N CA 0.474 53.490 53.050 -0.057 0.000 0.975 105 N CB -0.185 38.264 38.487 -0.064 0.000 1.426 105 N HN 0.182 nan 8.380 nan 0.000 0.450 106 N N 1.820 120.479 118.700 -0.069 0.000 2.207 106 N HA 0.071 4.836 4.740 0.043 0.000 0.182 106 N C 2.023 177.500 175.510 -0.055 0.000 1.020 106 N CA 0.416 53.430 53.050 -0.059 0.000 0.858 106 N CB -0.331 38.111 38.487 -0.075 0.000 0.991 106 N HN 0.156 nan 8.380 nan 0.000 0.427 107 L N 0.540 121.712 121.223 -0.086 0.000 2.079 107 L HA -0.106 4.260 4.340 0.043 0.000 0.210 107 L C 2.361 179.227 176.870 -0.007 0.000 1.081 107 L CA 1.447 56.237 54.840 -0.084 0.000 0.752 107 L CB -0.802 41.146 42.059 -0.185 0.000 0.896 107 L HN 0.237 nan 8.230 nan 0.000 0.433 108 G N -1.276 107.533 108.800 0.015 0.000 2.394 108 G HA2 -0.195 3.791 3.960 0.043 0.000 0.214 108 G HA3 -0.195 3.791 3.960 0.043 0.000 0.214 108 G C 1.567 176.501 174.900 0.056 0.000 1.176 108 G CA 1.021 46.170 45.100 0.082 0.000 0.786 108 G HN 0.227 nan 8.290 nan 0.000 0.533 109 T N 1.844 116.418 114.554 0.032 0.000 2.652 109 T HA -0.182 4.194 4.350 0.043 0.000 0.267 109 T C 2.455 177.166 174.700 0.019 0.000 1.039 109 T CA 1.594 63.708 62.100 0.024 0.000 1.153 109 T CB -0.320 68.553 68.868 0.010 0.000 0.863 109 T HN 0.497 nan 8.240 nan 0.000 0.428 110 I N 0.524 121.100 120.570 0.010 0.000 2.226 110 I HA -0.024 4.172 4.170 0.043 0.000 0.245 110 I C 2.597 178.730 176.117 0.026 0.000 1.100 110 I CA 1.584 62.891 61.300 0.010 0.000 1.374 110 I CB -0.673 37.324 38.000 -0.004 0.000 1.057 110 I HN 0.119 nan 8.210 nan 0.000 0.413 111 A N 1.163 124.007 122.820 0.040 0.000 2.178 111 A HA -0.120 4.225 4.320 0.043 0.000 0.218 111 A C 2.198 179.799 177.584 0.028 0.000 1.157 111 A CA 1.394 53.464 52.037 0.054 0.000 0.689 111 A CB -0.616 18.444 19.000 0.100 0.000 0.787 111 A HN 0.542 nan 8.150 nan 0.000 0.465 112 K N 0.558 120.972 120.400 0.024 0.000 2.009 112 K HA -0.164 4.182 4.320 0.043 0.000 0.210 112 K C 2.413 179.026 176.600 0.023 0.000 1.049 112 K CA 1.866 58.162 56.287 0.014 0.000 0.929 112 K CB -0.262 32.250 32.500 0.020 0.000 0.714 112 K HN 0.651 nan 8.250 nan 0.000 0.440 113 S N 0.206 115.927 115.700 0.037 0.000 2.382 113 S HA -0.094 4.402 4.470 0.043 0.000 0.228 113 S C 2.273 176.926 174.600 0.088 0.000 1.027 113 S CA 1.058 59.290 58.200 0.052 0.000 0.991 113 S CB -0.879 62.350 63.200 0.048 0.000 0.823 113 S HN 0.405 nan 8.310 nan 0.000 0.469 114 G N 1.348 110.208 108.800 0.101 0.000 2.402 114 G HA2 -0.109 3.877 3.960 0.043 0.000 0.216 114 G HA3 -0.109 3.877 3.960 0.043 0.000 0.216 114 G C 1.481 176.470 174.900 0.148 0.000 1.162 114 G CA 1.313 46.517 45.100 0.174 0.000 0.777 114 G HN 0.519 nan 8.290 nan 0.000 0.539 115 T N 0.390 114.983 114.554 0.065 0.000 2.652 115 T HA -0.125 4.250 4.350 0.043 0.000 0.267 115 T C 2.246 176.950 174.700 0.007 0.000 1.039 115 T CA 1.709 63.822 62.100 0.023 0.000 1.153 115 T CB -0.183 68.656 68.868 -0.049 0.000 0.863 115 T HN 0.426 nan 8.240 nan 0.000 0.428 116 K N 0.975 121.378 120.400 0.006 0.000 2.032 116 K HA -0.063 4.283 4.320 0.043 0.000 0.209 116 K C 2.478 179.075 176.600 -0.006 0.000 1.048 116 K CA 1.376 57.658 56.287 -0.008 0.000 0.927 116 K CB -0.373 32.131 32.500 0.006 0.000 0.712 116 K HN 0.264 nan 8.250 nan 0.000 0.441 117 A N 0.673 123.532 122.820 0.064 0.000 1.933 117 A HA -0.161 4.185 4.320 0.043 0.000 0.218 117 A C 2.005 179.533 177.584 -0.092 0.000 1.175 117 A CA 1.359 53.468 52.037 0.120 0.000 0.628 117 A CB -0.830 18.381 19.000 0.353 0.000 0.814 117 A HN 0.550 nan 8.150 nan 0.000 0.444 118 F N 0.362 119.978 119.950 -0.556 0.000 2.102 118 F HA -0.151 4.398 4.527 0.038 0.000 0.298 118 F C 2.265 177.727 175.800 -0.564 0.000 1.105 118 F CA 1.867 59.171 58.000 -1.160 0.000 1.239 118 F CB -0.424 38.013 39.000 -0.938 0.000 0.991 118 F HN 0.158 nan 8.300 nan 0.000 0.474 119 M N -0.144 119.191 119.600 -0.442 0.000 2.132 119 M HA -0.197 4.309 4.480 0.043 0.000 0.263 119 M C 2.070 178.190 176.300 -0.300 0.000 1.065 119 M CA 1.813 56.863 55.300 -0.416 0.000 1.122 119 M CB -0.598 31.859 32.600 -0.238 0.000 1.365 119 M HN 0.174 nan 8.290 nan 0.000 0.411 120 E N 0.542 120.626 120.200 -0.192 0.000 2.058 120 E HA -0.187 4.189 4.350 0.043 0.000 0.194 120 E C 2.091 178.616 176.600 -0.126 0.000 0.997 120 E CA 1.423 57.754 56.400 -0.115 0.000 0.801 120 E CB -0.194 29.482 29.700 -0.040 0.000 0.746 120 E HN 0.515 nan 8.360 nan 0.000 0.450 121 A N 1.092 123.818 122.820 -0.156 0.000 1.902 121 A HA -0.152 4.194 4.320 0.043 0.000 0.217 121 A C 2.199 179.682 177.584 -0.169 0.000 1.181 121 A CA 0.990 52.982 52.037 -0.075 0.000 0.623 121 A CB -0.633 18.411 19.000 0.074 0.000 0.818 121 A HN 0.121 nan 8.150 nan 0.000 0.443 122 L N -0.842 120.154 121.223 -0.379 0.000 2.012 122 L HA -0.313 4.052 4.340 0.043 0.000 0.210 122 L C 2.895 179.645 176.870 -0.200 0.000 1.073 122 L CA 1.907 56.532 54.840 -0.359 0.000 0.748 122 L CB -0.735 40.986 42.059 -0.563 0.000 0.891 122 L HN 0.468 nan 8.230 nan 0.000 0.431 123 Q N -0.286 119.408 119.800 -0.177 0.000 2.133 123 Q HA -0.216 4.150 4.340 0.043 0.000 0.208 123 Q C 1.830 177.790 176.000 -0.067 0.000 0.991 123 Q CA 1.805 57.545 55.803 -0.106 0.000 0.867 123 Q CB -0.302 28.382 28.738 -0.089 0.000 0.911 123 Q HN 0.575 nan 8.270 nan 0.000 0.417 124 A N -0.465 122.320 122.820 -0.058 0.000 2.411 124 A HA 0.430 4.776 4.320 0.043 0.000 0.251 124 A C 1.138 178.715 177.584 -0.013 0.000 1.317 124 A CA 0.510 52.533 52.037 -0.024 0.000 0.904 124 A CB -0.341 18.655 19.000 -0.006 0.000 0.993 124 A HN 0.444 nan 8.150 nan 0.000 0.504 125 G N -1.838 106.946 108.800 -0.027 0.000 2.141 125 G HA2 0.093 4.079 3.960 0.043 0.000 0.242 125 G HA3 0.093 4.079 3.960 0.043 0.000 0.242 125 G C 0.518 175.425 174.900 0.012 0.000 0.982 125 G CA 0.237 45.334 45.100 -0.005 0.000 0.662 125 G HN 1.564 nan 8.290 nan 0.000 0.527 126 A N 0.071 122.894 122.820 0.004 0.000 2.366 126 A HA 0.557 4.903 4.320 0.043 0.000 0.250 126 A C 0.637 178.230 177.584 0.017 0.000 1.099 126 A CA 0.616 52.680 52.037 0.045 0.000 0.794 126 A CB 0.322 19.375 19.000 0.089 0.000 1.056 126 A HN 0.932 nan 8.150 nan 0.000 0.499 127 D N -0.861 119.586 120.400 0.078 0.000 2.414 127 D HA 0.325 4.991 4.640 0.043 0.000 0.241 127 D C 0.620 176.954 176.300 0.057 0.000 1.008 127 D CA -0.605 53.428 54.000 0.055 0.000 1.001 127 D CB 1.174 42.067 40.800 0.156 0.000 1.277 127 D HN 0.301 nan 8.370 nan 0.000 0.538 128 I N 0.734 121.195 120.570 -0.182 0.000 2.454 128 I HA -0.269 3.927 4.170 0.043 0.000 0.254 128 I C 2.489 178.593 176.117 -0.022 0.000 1.156 128 I CA 1.339 62.546 61.300 -0.154 0.000 1.433 128 I CB -0.187 37.360 38.000 -0.755 0.000 1.082 128 I HN 0.487 nan 8.210 nan 0.000 0.432 129 S N 0.614 116.327 115.700 0.022 0.000 2.440 129 S HA -0.196 4.300 4.470 0.043 0.000 0.238 129 S C 1.741 176.384 174.600 0.072 0.000 1.010 129 S CA 1.096 59.356 58.200 0.100 0.000 0.972 129 S CB -0.525 62.772 63.200 0.163 0.000 0.774 129 S HN 0.463 nan 8.310 nan 0.000 0.501 130 M N 0.551 120.246 119.600 0.158 0.000 2.563 130 M HA 0.366 4.872 4.480 0.043 0.000 0.231 130 M C 1.691 178.077 176.300 0.143 0.000 1.136 130 M CA 0.083 55.506 55.300 0.205 0.000 1.026 130 M CB -0.363 32.450 32.600 0.356 0.000 1.597 130 M HN 0.342 nan 8.290 nan 0.000 0.495 131 I N 0.555 121.012 120.570 -0.190 0.000 2.248 131 I HA -0.253 3.943 4.170 0.043 0.000 0.248 131 I C 2.158 178.121 176.117 -0.255 0.000 1.107 131 I CA 1.743 62.598 61.300 -0.741 0.000 1.373 131 I CB -0.143 37.455 38.000 -0.672 0.000 1.055 131 I HN 0.369 nan 8.210 nan 0.000 0.418 132 G N -0.390 108.341 108.800 -0.114 0.000 2.432 132 G HA2 -0.263 3.723 3.960 0.043 0.000 0.219 132 G HA3 -0.263 3.723 3.960 0.043 0.000 0.219 132 G C 1.434 176.299 174.900 -0.059 0.000 1.135 132 G CA 0.536 45.594 45.100 -0.069 0.000 0.767 132 G HN 0.546 nan 8.290 nan 0.000 0.550 133 Q N -0.860 118.896 119.800 -0.074 0.000 2.508 133 Q HA -0.002 4.363 4.340 0.043 0.000 0.214 133 Q C 1.025 176.781 176.000 -0.407 0.000 0.979 133 Q CA 0.607 56.258 55.803 -0.252 0.000 0.911 133 Q CB -0.103 28.404 28.738 -0.386 0.000 0.969 133 Q HN 0.655 nan 8.270 nan 0.000 0.504 134 F N -1.530 118.356 119.950 -0.107 0.000 2.706 134 F HA 0.307 4.857 4.527 0.039 0.000 0.313 134 F C 1.274 177.033 175.800 -0.069 0.000 1.096 134 F CA 0.206 58.162 58.000 -0.074 0.000 1.219 134 F CB 1.278 40.224 39.000 -0.091 0.000 1.051 134 F HN 0.041 nan 8.300 nan 0.000 0.568 135 G N 0.988 109.821 108.800 0.055 0.000 2.136 135 G HA2 -0.256 3.729 3.960 0.043 0.000 0.242 135 G HA3 -0.256 3.729 3.960 0.043 0.000 0.242 135 G C 0.442 175.374 174.900 0.054 0.000 0.989 135 G CA 0.474 45.593 45.100 0.032 0.000 0.682 135 G HN 0.678 nan 8.290 nan 0.000 0.522 136 V N -2.963 116.981 119.914 0.050 0.000 3.017 136 V HA 0.717 4.863 4.120 0.043 0.000 0.354 136 V C 1.674 177.840 176.094 0.120 0.000 1.389 136 V CA 0.993 63.374 62.300 0.134 0.000 1.163 136 V CB 0.124 32.019 31.823 0.120 0.000 1.178 136 V HN 0.837 nan 8.190 nan 0.000 0.547 137 G N 0.376 109.192 108.800 0.027 0.000 2.471 137 G HA2 -0.211 3.775 3.960 0.043 0.000 0.219 137 G HA3 -0.211 3.775 3.960 0.043 0.000 0.219 137 G C 1.071 175.975 174.900 0.007 0.000 1.125 137 G CA 1.013 46.106 45.100 -0.012 0.000 0.775 137 G HN 0.597 nan 8.290 nan 0.000 0.548 138 F N 1.236 121.098 119.950 -0.147 0.000 2.115 138 F HA -0.217 4.336 4.527 0.043 0.000 0.300 138 F C 2.187 177.842 175.800 -0.242 0.000 1.092 138 F CA 1.423 59.255 58.000 -0.281 0.000 1.245 138 F CB -0.218 38.471 39.000 -0.519 0.000 0.995 138 F HN 0.248 nan 8.300 nan 0.000 0.481 139 Y N 0.304 120.594 120.300 -0.017 0.000 2.571 139 Y HA -0.089 4.486 4.550 0.041 0.000 0.294 139 Y C 2.707 178.605 175.900 -0.004 0.000 1.141 139 Y CA 0.792 58.886 58.100 -0.009 0.000 1.308 139 Y CB -1.124 37.353 38.460 0.028 0.000 1.002 139 Y HN 0.208 nan 8.280 nan 0.000 0.551 140 S N -0.401 115.320 115.700 0.036 0.000 2.507 140 S HA -0.125 4.371 4.470 0.043 0.000 0.235 140 S C 2.231 176.824 174.600 -0.011 0.000 0.988 140 S CA 0.467 58.690 58.200 0.038 0.000 0.944 140 S CB -0.511 62.708 63.200 0.031 0.000 0.762 140 S HN 0.394 nan 8.310 nan 0.000 0.526 141 A N 1.239 123.951 122.820 -0.180 0.000 1.958 141 A HA -0.120 4.226 4.320 0.043 0.000 0.221 141 A C 1.734 179.073 177.584 -0.408 0.000 1.178 141 A CA 1.533 53.338 52.037 -0.387 0.000 0.642 141 A CB -1.236 17.340 19.000 -0.706 0.000 0.816 141 A HN 0.697 nan 8.150 nan 0.000 0.453 142 Y N -0.255 119.951 120.300 -0.155 0.000 2.553 142 Y HA 0.151 4.726 4.550 0.042 0.000 0.303 142 Y C 1.756 177.617 175.900 -0.066 0.000 1.194 142 Y CA 0.153 58.203 58.100 -0.083 0.000 1.305 142 Y CB -0.371 38.080 38.460 -0.015 0.000 1.045 142 Y HN 0.215 nan 8.280 nan 0.000 0.514 143 L N -0.774 120.457 121.223 0.013 0.000 2.141 143 L HA -0.144 4.222 4.340 0.043 0.000 0.209 143 L C 1.971 178.802 176.870 -0.065 0.000 1.094 143 L CA 1.227 56.076 54.840 0.015 0.000 0.763 143 L CB -0.209 41.883 42.059 0.054 0.000 0.908 143 L HN 0.302 nan 8.230 nan 0.000 0.437 144 V N -5.215 114.548 119.914 -0.252 0.000 3.572 144 V HA 0.462 4.608 4.120 0.043 0.000 0.260 144 V C 0.746 176.690 176.094 -0.250 0.000 1.324 144 V CA 0.007 62.125 62.300 -0.303 0.000 1.068 144 V CB 0.014 31.412 31.823 -0.709 0.000 0.837 144 V HN 0.089 nan 8.190 nan 0.000 0.450 145 A N 1.630 124.276 122.820 -0.289 0.000 2.292 145 A HA 0.639 4.985 4.320 0.043 0.000 0.319 145 A C 0.976 178.510 177.584 -0.083 0.000 1.206 145 A CA 0.150 52.044 52.037 -0.238 0.000 0.835 145 A CB 0.935 19.694 19.000 -0.402 0.000 1.164 145 A HN 0.585 nan 8.150 nan 0.000 0.505 146 E N 1.809 122.018 120.200 0.015 0.000 2.285 146 E HA 0.022 4.398 4.350 0.043 0.000 0.194 146 E C 0.472 177.157 176.600 0.143 0.000 0.997 146 E CA 0.855 57.314 56.400 0.098 0.000 0.845 146 E CB 0.125 29.871 29.700 0.077 0.000 0.782 146 E HN 0.502 nan 8.360 nan 0.000 0.491 147 K N 0.397 120.853 120.400 0.092 0.000 2.542 147 K HA 0.413 4.759 4.320 0.043 0.000 0.259 147 K C -1.994 174.674 176.600 0.114 0.000 0.932 147 K CA -0.742 55.619 56.287 0.123 0.000 0.820 147 K CB 2.644 35.142 32.500 -0.004 0.000 1.345 147 K HN -0.028 nan 8.250 nan 0.000 0.432 148 V N 3.380 123.396 119.914 0.170 0.000 2.588 148 V HA 0.491 4.637 4.120 0.043 0.000 0.304 148 V C -0.911 175.430 176.094 0.412 0.000 1.042 148 V CA -0.869 61.558 62.300 0.212 0.000 0.877 148 V CB 1.858 33.735 31.823 0.091 0.000 0.996 148 V HN 0.562 nan 8.190 nan 0.000 0.425 149 V N 4.941 125.086 119.914 0.385 0.000 2.495 149 V HA 0.594 4.740 4.120 0.043 0.000 0.298 149 V C -0.444 175.869 176.094 0.366 0.000 1.031 149 V CA -0.623 61.910 62.300 0.389 0.000 0.871 149 V CB 2.059 34.067 31.823 0.309 0.000 0.988 149 V HN 0.607 nan 8.190 nan 0.000 0.432 150 V N 5.688 125.863 119.914 0.435 0.000 2.444 150 V HA 0.517 4.663 4.120 0.043 0.000 0.294 150 V C -0.469 175.762 176.094 0.227 0.000 1.022 150 V CA -0.522 61.937 62.300 0.266 0.000 0.850 150 V CB 1.728 33.629 31.823 0.129 0.000 0.992 150 V HN 0.581 nan 8.190 nan 0.000 0.426 151 I N 3.593 124.252 120.570 0.149 0.000 2.412 151 I HA 0.677 4.873 4.170 0.043 0.000 0.296 151 I C 0.220 176.397 176.117 0.100 0.000 0.987 151 I CA 0.037 61.418 61.300 0.136 0.000 1.180 151 I CB 1.666 39.727 38.000 0.102 0.000 1.340 151 I HN 0.673 nan 8.210 nan 0.000 0.455 152 T N 4.969 119.596 114.554 0.121 0.000 2.932 152 T HA 0.567 4.943 4.350 0.043 0.000 0.318 152 T C -1.326 173.452 174.700 0.129 0.000 1.265 152 T CA -0.656 61.504 62.100 0.100 0.000 1.036 152 T CB 1.614 70.527 68.868 0.075 0.000 1.209 152 T HN 0.590 nan 8.240 nan 0.000 0.484 153 K N 2.643 123.105 120.400 0.104 0.000 2.652 153 K HA 0.391 4.737 4.320 0.043 0.000 0.249 153 K C -1.635 175.033 176.600 0.113 0.000 0.986 153 K CA -0.698 55.651 56.287 0.103 0.000 0.867 153 K CB 0.664 33.192 32.500 0.047 0.000 1.201 153 K HN 0.694 nan 8.250 nan 0.000 0.450 154 H N 3.169 122.270 119.070 0.052 0.000 2.479 154 H HA 0.432 5.014 4.556 0.043 0.000 0.335 154 H C -0.565 174.782 175.328 0.031 0.000 1.142 154 H CA -0.542 55.526 56.048 0.034 0.000 1.234 154 H CB 1.245 31.033 29.762 0.043 0.000 1.503 154 H HN 0.637 nan 8.280 nan 0.000 0.510 155 N N 2.637 121.237 118.700 -0.167 0.000 2.454 155 N HA -0.079 4.687 4.740 0.043 0.000 0.254 155 N C 0.093 175.694 175.510 0.152 0.000 1.228 155 N CA 0.652 53.689 53.050 -0.021 0.000 0.900 155 N CB 0.258 38.690 38.487 -0.091 0.000 1.089 155 N HN 0.642 nan 8.380 nan 0.000 0.449 156 D N -1.323 119.136 120.400 0.097 0.000 3.077 156 D HA -0.196 4.470 4.640 0.043 0.000 0.217 156 D C -0.435 175.937 176.300 0.121 0.000 1.162 156 D CA 1.264 55.322 54.000 0.098 0.000 0.943 156 D CB -0.672 40.184 40.800 0.095 0.000 1.122 156 D HN 0.551 nan 8.370 nan 0.000 0.413 157 D N 0.060 120.553 120.400 0.155 0.000 2.450 157 D HA 0.344 5.010 4.640 0.043 0.000 0.238 157 D C -0.041 176.321 176.300 0.102 0.000 1.020 157 D CA -0.501 53.595 54.000 0.160 0.000 1.010 157 D CB 1.486 42.418 40.800 0.220 0.000 1.342 157 D HN 0.141 nan 8.370 nan 0.000 0.530 158 E N -0.072 120.154 120.200 0.043 0.000 2.292 158 E HA 0.267 4.643 4.350 0.043 0.000 0.258 158 E C -0.451 175.982 176.600 -0.279 0.000 1.115 158 E CA -0.774 55.549 56.400 -0.127 0.000 0.929 158 E CB 1.035 30.626 29.700 -0.181 0.000 1.161 158 E HN 0.284 nan 8.360 nan 0.000 0.453 159 Q N 0.599 120.242 119.800 -0.262 0.000 2.288 159 Q HA 0.198 4.564 4.340 0.043 0.000 0.254 159 Q C -1.703 174.078 176.000 -0.366 0.000 0.932 159 Q CA -0.242 55.456 55.803 -0.175 0.000 0.902 159 Q CB 0.540 29.252 28.738 -0.044 0.000 1.203 159 Q HN 0.481 nan 8.270 nan 0.000 0.415 160 Y N 0.566 120.927 120.300 0.101 0.000 2.570 160 Y HA 0.681 5.257 4.550 0.043 0.000 0.345 160 Y C -0.415 175.563 175.900 0.130 0.000 1.014 160 Y CA -0.920 57.249 58.100 0.115 0.000 1.063 160 Y CB 2.283 40.813 38.460 0.117 0.000 1.272 160 Y HN 0.679 nan 8.280 nan 0.000 0.477 161 A N 1.688 124.698 122.820 0.318 0.000 2.330 161 A HA 0.573 4.919 4.320 0.043 0.000 0.313 161 A C -1.926 175.878 177.584 0.365 0.000 1.124 161 A CA -0.567 51.640 52.037 0.283 0.000 0.774 161 A CB 0.431 19.544 19.000 0.190 0.000 1.198 161 A HN 0.842 nan 8.150 nan 0.000 0.465 162 W N 2.383 123.784 121.300 0.169 0.000 2.606 162 W HA 0.655 5.341 4.660 0.044 0.000 0.332 162 W C -0.342 176.300 176.519 0.206 0.000 1.052 162 W CA -0.269 57.192 57.345 0.193 0.000 1.223 162 W CB 1.016 30.553 29.460 0.127 0.000 1.383 162 W HN 0.789 nan 8.180 nan 0.000 0.524 163 E N 4.090 124.213 120.200 -0.128 0.000 2.356 163 E HA 0.546 4.922 4.350 0.043 0.000 0.275 163 E C -1.849 174.410 176.600 -0.569 0.000 0.904 163 E CA -0.727 55.578 56.400 -0.160 0.000 0.757 163 E CB 2.222 31.914 29.700 -0.013 0.000 1.232 163 E HN 0.301 nan 8.360 nan 0.000 0.442 164 S N 1.629 117.161 115.700 -0.280 0.000 2.535 164 S HA 0.362 4.858 4.470 0.043 0.000 0.272 164 S C -1.081 173.673 174.600 0.257 0.000 1.149 164 S CA -0.553 57.623 58.200 -0.040 0.000 0.888 164 S CB 1.764 65.004 63.200 0.067 0.000 1.110 164 S HN 0.347 nan 8.310 nan 0.000 0.463 165 S N 2.800 118.620 115.700 0.199 0.000 2.562 165 S HA 0.643 5.139 4.470 0.043 0.000 0.246 165 S C 0.758 175.475 174.600 0.195 0.000 1.056 165 S CA 0.189 58.529 58.200 0.233 0.000 1.042 165 S CB -0.255 63.010 63.200 0.107 0.000 0.822 165 S HN 1.559 nan 8.310 nan 0.000 0.465 166 A N 1.247 124.174 122.820 0.177 0.000 5.821 166 A HA 0.073 4.419 4.320 0.043 0.000 0.282 166 A C 1.423 179.078 177.584 0.118 0.000 2.032 166 A CA 0.708 52.780 52.037 0.058 0.000 0.715 166 A CB -1.812 17.113 19.000 -0.125 0.000 1.178 166 A HN 1.831 nan 8.150 nan 0.000 0.370 167 G N -2.089 106.751 108.800 0.068 0.000 2.187 167 G HA2 0.319 4.305 3.960 0.043 0.000 0.261 167 G HA3 0.319 4.305 3.960 0.043 0.000 0.261 167 G C 1.348 176.311 174.900 0.105 0.000 1.000 167 G CA 1.089 46.229 45.100 0.067 0.000 0.718 167 G HN 3.194 nan 8.290 nan 0.000 0.519 168 G N -2.325 106.597 108.800 0.204 0.000 2.176 168 G HA2 0.214 4.200 3.960 0.043 0.000 0.232 168 G HA3 0.214 4.200 3.960 0.043 0.000 0.232 168 G C 0.496 175.581 174.900 0.308 0.000 0.986 168 G CA 1.286 46.559 45.100 0.288 0.000 0.643 168 G HN 2.575 nan 8.290 nan 0.000 0.522 169 S N -0.730 115.080 115.700 0.183 0.000 2.607 169 S HA 0.912 5.408 4.470 0.043 0.000 0.273 169 S C -0.749 173.699 174.600 -0.254 0.000 1.148 169 S CA -0.338 57.761 58.200 -0.167 0.000 0.833 169 S CB 2.580 65.680 63.200 -0.167 0.000 1.130 169 S HN 1.744 nan 8.310 nan 0.000 0.470 170 F N -1.108 118.523 119.950 -0.533 0.000 2.626 170 F HA 0.876 5.430 4.527 0.044 0.000 0.311 170 F C -0.571 175.023 175.800 -0.343 0.000 1.088 170 F CA -0.687 56.958 58.000 -0.592 0.000 0.949 170 F CB 1.400 39.847 39.000 -0.922 0.000 1.322 170 F HN 0.816 nan 8.300 nan 0.000 0.461 171 T N -0.153 114.236 114.554 -0.275 0.000 2.912 171 T HA 0.829 5.205 4.350 0.043 0.000 0.288 171 T C -1.349 173.387 174.700 0.061 0.000 1.030 171 T CA -0.810 61.200 62.100 -0.149 0.000 1.020 171 T CB 1.690 70.479 68.868 -0.131 0.000 1.056 171 T HN 0.759 nan 8.240 nan 0.000 0.480 172 V N 2.992 123.031 119.914 0.208 0.000 2.577 172 V HA 0.759 4.905 4.120 0.043 0.000 0.303 172 V C -0.215 176.019 176.094 0.234 0.000 1.042 172 V CA -1.011 61.471 62.300 0.304 0.000 0.872 172 V CB 1.693 33.741 31.823 0.375 0.000 0.998 172 V HN 1.180 nan 8.190 nan 0.000 0.423 173 R N 3.473 124.120 120.500 0.244 0.000 2.774 173 R HA 0.908 5.274 4.340 0.043 0.000 0.272 173 R C -0.459 176.003 176.300 0.269 0.000 1.000 173 R CA -0.700 55.521 56.100 0.201 0.000 0.906 173 R CB 1.985 32.337 30.300 0.086 0.000 1.227 173 R HN 0.745 nan 8.270 nan 0.000 0.468 174 A N 1.115 124.034 122.820 0.166 0.000 2.498 174 A HA 0.130 4.476 4.320 0.043 0.000 0.239 174 A C -0.591 176.950 177.584 -0.072 0.000 1.068 174 A CA 0.301 52.330 52.037 -0.012 0.000 0.766 174 A CB 0.093 19.067 19.000 -0.043 0.000 1.003 174 A HN 0.730 nan 8.150 nan 0.000 0.497 175 D N 0.192 120.569 120.400 -0.038 0.000 2.453 175 D HA 0.342 5.008 4.640 0.043 0.000 0.238 175 D C 0.064 176.448 176.300 0.139 0.000 1.088 175 D CA -0.187 53.822 54.000 0.015 0.000 0.854 175 D CB 0.247 41.081 40.800 0.057 0.000 1.076 175 D HN 0.594 nan 8.370 nan 0.000 0.533 176 H N 2.242 121.303 119.070 -0.015 0.000 2.507 176 H HA 0.324 4.905 4.556 0.043 0.000 0.294 176 H C 1.319 176.646 175.328 -0.001 0.000 1.064 176 H CA -0.816 55.223 56.048 -0.015 0.000 1.138 176 H CB 1.028 30.783 29.762 -0.013 0.000 1.515 176 H HN 0.391 nan 8.280 nan 0.000 0.547 177 G N 0.567 109.433 108.800 0.109 0.000 2.468 177 G HA2 -0.010 3.976 3.960 0.043 0.000 0.264 177 G HA3 -0.010 3.976 3.960 0.043 0.000 0.264 177 G C 0.178 175.113 174.900 0.058 0.000 1.460 177 G CA -0.607 44.536 45.100 0.072 0.000 1.060 177 G HN 0.216 nan 8.290 nan 0.000 0.543 178 E N 1.166 121.394 120.200 0.045 0.000 2.417 178 E HA 0.149 4.524 4.350 0.043 0.000 0.261 178 E C -2.022 174.596 176.600 0.030 0.000 1.000 178 E CA -1.216 55.204 56.400 0.034 0.000 0.919 178 E CB 0.515 30.234 29.700 0.032 0.000 0.955 178 E HN 0.070 nan 8.360 nan 0.000 0.455 179 P HA 0.041 nan 4.420 nan 0.000 0.267 179 P C 0.835 178.145 177.300 0.016 0.000 1.205 179 P CA 0.159 63.267 63.100 0.013 0.000 0.765 179 P CB 0.300 32.001 31.700 0.003 0.000 0.828 180 I N -0.461 120.119 120.570 0.017 0.000 3.793 180 I HA 0.230 4.425 4.170 0.043 0.000 0.315 180 I C 1.329 177.450 176.117 0.007 0.000 1.275 180 I CA 0.510 61.819 61.300 0.014 0.000 1.214 180 I CB -0.572 37.439 38.000 0.018 0.000 1.018 180 I HN 0.541 nan 8.210 nan 0.000 0.439 181 G N 2.195 110.997 108.800 0.003 0.000 4.039 181 G HA2 -0.341 3.645 3.960 0.043 0.000 0.220 181 G HA3 -0.341 3.645 3.960 0.043 0.000 0.220 181 G C 0.478 175.373 174.900 -0.009 0.000 1.391 181 G CA 0.525 45.623 45.100 -0.004 0.000 0.920 181 G HN 0.681 nan 8.290 nan 0.000 0.599 182 R N -0.051 120.442 120.500 -0.012 0.000 2.633 182 R HA 0.547 4.913 4.340 0.043 0.000 0.255 182 R C 0.038 176.324 176.300 -0.024 0.000 1.106 182 R CA 0.696 56.782 56.100 -0.023 0.000 0.959 182 R CB 0.787 31.057 30.300 -0.049 0.000 1.259 182 R HN 2.228 nan 8.270 nan 0.000 0.453 183 G N 0.910 109.699 108.800 -0.018 0.000 2.270 183 G HA2 0.027 4.013 3.960 0.043 0.000 0.268 183 G HA3 0.027 4.013 3.960 0.043 0.000 0.268 183 G C -1.536 173.360 174.900 -0.006 0.000 1.312 183 G CA -0.402 44.683 45.100 -0.025 0.000 1.050 183 G HN 0.565 nan 8.290 nan 0.000 0.474 184 T N 0.351 114.895 114.554 -0.017 0.000 2.916 184 T HA 0.626 5.002 4.350 0.043 0.000 0.298 184 T C -0.700 173.996 174.700 -0.005 0.000 1.031 184 T CA -0.525 61.568 62.100 -0.011 0.000 0.993 184 T CB 1.923 70.768 68.868 -0.040 0.000 1.045 184 T HN 0.744 nan 8.240 nan 0.000 0.454 185 K N 2.708 123.117 120.400 0.016 0.000 2.483 185 K HA 0.625 4.970 4.320 0.043 0.000 0.256 185 K C -1.384 175.243 176.600 0.045 0.000 0.961 185 K CA -0.606 55.691 56.287 0.018 0.000 0.873 185 K CB 0.996 33.506 32.500 0.017 0.000 1.107 185 K HN 0.358 nan 8.250 nan 0.000 0.432 186 V N 6.741 126.678 119.914 0.039 0.000 2.333 186 V HA 0.347 4.493 4.120 0.043 0.000 0.274 186 V C -0.104 176.012 176.094 0.036 0.000 1.028 186 V CA -0.615 61.729 62.300 0.073 0.000 0.851 186 V CB 0.864 32.739 31.823 0.086 0.000 1.000 186 V HN 0.707 nan 8.190 nan 0.000 0.456 187 I N 6.499 127.101 120.570 0.054 0.000 2.330 187 I HA 0.360 4.555 4.170 0.043 0.000 0.286 187 I C -0.363 175.721 176.117 -0.054 0.000 1.025 187 I CA -0.278 61.008 61.300 -0.024 0.000 1.197 187 I CB 1.091 39.089 38.000 -0.002 0.000 1.358 187 I HN 0.373 nan 8.210 nan 0.000 0.467 188 L N 6.184 127.325 121.223 -0.136 0.000 2.261 188 L HA 0.321 4.687 4.340 0.043 0.000 0.289 188 L C 0.157 176.893 176.870 -0.223 0.000 1.059 188 L CA -0.467 54.272 54.840 -0.168 0.000 0.816 188 L CB 0.019 41.955 42.059 -0.206 0.000 1.191 188 L HN 0.502 nan 8.230 nan 0.000 0.431 189 H N 5.509 124.533 119.070 -0.078 0.000 2.911 189 H HA 0.288 4.870 4.556 0.043 0.000 0.273 189 H C -0.058 175.231 175.328 -0.065 0.000 1.157 189 H CA -0.308 55.713 56.048 -0.044 0.000 1.402 189 H CB 0.789 30.543 29.762 -0.014 0.000 1.463 189 H HN 0.443 nan 8.280 nan 0.000 0.475 190 L N 3.059 124.280 121.223 -0.004 0.000 2.417 190 L HA 0.154 4.519 4.340 0.043 0.000 0.268 190 L C 0.882 177.761 176.870 0.014 0.000 1.158 190 L CA -0.355 54.469 54.840 -0.028 0.000 0.819 190 L CB 0.767 42.815 42.059 -0.018 0.000 1.112 190 L HN 0.383 nan 8.230 nan 0.000 0.458 191 K N 1.195 121.598 120.400 0.005 0.000 2.276 191 K HA -0.009 4.337 4.320 0.043 0.000 0.259 191 K C 0.945 177.565 176.600 0.034 0.000 1.001 191 K CA -0.260 56.044 56.287 0.028 0.000 0.927 191 K CB 0.759 33.278 32.500 0.032 0.000 0.969 191 K HN 0.541 nan 8.250 nan 0.000 0.490 192 E N 1.879 122.101 120.200 0.036 0.000 2.118 192 E HA -0.249 4.127 4.350 0.043 0.000 0.195 192 E C 0.723 177.342 176.600 0.031 0.000 0.992 192 E CA 1.698 58.117 56.400 0.032 0.000 0.804 192 E CB 0.128 29.846 29.700 0.031 0.000 0.741 192 E HN 0.621 nan 8.360 nan 0.000 0.458 193 D N -0.370 120.053 120.400 0.039 0.000 2.347 193 D HA -0.127 4.539 4.640 0.043 0.000 0.215 193 D C 0.757 177.082 176.300 0.041 0.000 0.976 193 D CA 0.375 54.399 54.000 0.040 0.000 0.884 193 D CB 0.034 40.866 40.800 0.053 0.000 0.915 193 D HN 0.168 nan 8.370 nan 0.000 0.526 194 Q N 0.780 120.612 119.800 0.054 0.000 2.206 194 Q HA 0.085 4.451 4.340 0.043 0.000 0.265 194 Q C 1.141 177.188 176.000 0.079 0.000 0.866 194 Q CA 0.124 55.988 55.803 0.101 0.000 1.073 194 Q CB 0.573 29.400 28.738 0.147 0.000 1.165 194 Q HN 0.416 nan 8.270 nan 0.000 0.465 195 T N -2.930 111.631 114.554 0.012 0.000 3.118 195 T HA -0.091 4.285 4.350 0.043 0.000 0.260 195 T C 1.448 176.113 174.700 -0.058 0.000 1.139 195 T CA 0.694 62.794 62.100 0.000 0.000 1.085 195 T CB 0.053 68.921 68.868 0.001 0.000 0.934 195 T HN 0.489 nan 8.240 nan 0.000 0.518 196 E N 0.583 120.677 120.200 -0.178 0.000 2.160 196 E HA -0.232 4.144 4.350 0.043 0.000 0.195 196 E C 1.006 177.422 176.600 -0.307 0.000 0.991 196 E CA 1.079 57.302 56.400 -0.294 0.000 0.810 196 E CB -0.818 28.610 29.700 -0.453 0.000 0.742 196 E HN 0.633 nan 8.360 nan 0.000 0.466 197 Y N 0.800 121.134 120.300 0.057 0.000 2.632 197 Y HA 0.121 4.695 4.550 0.040 0.000 0.301 197 Y C 1.502 177.439 175.900 0.061 0.000 1.172 197 Y CA 0.415 58.571 58.100 0.093 0.000 1.328 197 Y CB -0.044 38.514 38.460 0.164 0.000 1.016 197 Y HN 0.039 nan 8.280 nan 0.000 0.529 198 L N -0.244 121.040 121.223 0.102 0.000 2.700 198 L HA 0.181 4.547 4.340 0.043 0.000 0.234 198 L C 0.100 176.997 176.870 0.045 0.000 1.156 198 L CA 0.203 55.084 54.840 0.068 0.000 0.946 198 L CB 0.071 42.153 42.059 0.039 0.000 1.216 198 L HN 0.069 nan 8.230 nan 0.000 0.493 199 E N 0.447 120.670 120.200 0.037 0.000 2.187 199 E HA 0.074 4.450 4.350 0.043 0.000 0.268 199 E C 0.304 176.928 176.600 0.040 0.000 0.896 199 E CA -0.317 56.098 56.400 0.024 0.000 0.766 199 E CB 2.241 31.937 29.700 -0.007 0.000 1.142 199 E HN 0.015 nan 8.360 nan 0.000 0.408 200 E N 4.390 124.616 120.200 0.042 0.000 2.106 200 E HA -0.208 4.168 4.350 0.043 0.000 0.192 200 E C 1.790 178.411 176.600 0.034 0.000 0.984 200 E CA 1.225 57.655 56.400 0.050 0.000 0.806 200 E CB 0.162 29.894 29.700 0.053 0.000 0.750 200 E HN 0.598 nan 8.360 nan 0.000 0.458 201 R N 0.380 120.891 120.500 0.018 0.000 2.103 201 R HA -0.172 4.194 4.340 0.043 0.000 0.242 201 R C 2.435 178.736 176.300 0.002 0.000 1.142 201 R CA 1.759 57.862 56.100 0.005 0.000 0.960 201 R CB -0.588 29.710 30.300 -0.004 0.000 0.858 201 R HN -0.047 nan 8.270 nan 0.000 0.439 202 R N 1.279 121.780 120.500 0.002 0.000 2.066 202 R HA -0.002 4.364 4.340 0.043 0.000 0.232 202 R C 2.124 178.462 176.300 0.063 0.000 1.131 202 R CA 1.618 57.720 56.100 0.004 0.000 0.955 202 R CB -0.693 29.577 30.300 -0.051 0.000 0.851 202 R HN 0.176 nan 8.270 nan 0.000 0.432 203 V N 1.083 121.051 119.914 0.090 0.000 2.343 203 V HA -0.241 3.904 4.120 0.043 0.000 0.247 203 V C 2.321 178.438 176.094 0.038 0.000 1.051 203 V CA 2.208 64.568 62.300 0.099 0.000 1.036 203 V CB -0.511 31.372 31.823 0.100 0.000 0.654 203 V HN 0.368 nan 8.190 nan 0.000 0.451 204 K N 0.321 120.735 120.400 0.023 0.000 2.063 204 K HA -0.253 4.093 4.320 0.043 0.000 0.208 204 K C 2.230 178.814 176.600 -0.027 0.000 1.048 204 K CA 2.040 58.325 56.287 -0.003 0.000 0.928 204 K CB -0.251 32.248 32.500 -0.002 0.000 0.713 204 K HN 0.616 nan 8.250 nan 0.000 0.442 205 E N -0.176 120.011 120.200 -0.022 0.000 2.110 205 E HA -0.156 4.219 4.350 0.043 0.000 0.193 205 E C 1.637 178.192 176.600 -0.074 0.000 0.988 205 E CA 1.300 57.672 56.400 -0.046 0.000 0.804 205 E CB 0.140 29.820 29.700 -0.034 0.000 0.745 205 E HN 0.167 nan 8.360 nan 0.000 0.458 206 V N 0.608 120.499 119.914 -0.038 0.000 2.453 206 V HA -0.172 3.974 4.120 0.043 0.000 0.247 206 V C 2.424 178.459 176.094 -0.098 0.000 1.048 206 V CA 1.120 63.382 62.300 -0.063 0.000 1.049 206 V CB 0.068 31.903 31.823 0.019 0.000 0.672 206 V HN 0.196 nan 8.190 nan 0.000 0.457 207 V N -0.208 119.664 119.914 -0.071 0.000 2.343 207 V HA -0.191 3.955 4.120 0.043 0.000 0.247 207 V C 2.599 178.627 176.094 -0.110 0.000 1.051 207 V CA 1.613 63.870 62.300 -0.072 0.000 1.036 207 V CB -0.626 31.167 31.823 -0.050 0.000 0.654 207 V HN 0.433 nan 8.190 nan 0.000 0.451 208 K N 0.330 120.655 120.400 -0.125 0.000 2.103 208 K HA -0.104 4.242 4.320 0.043 0.000 0.204 208 K C 2.033 178.512 176.600 -0.203 0.000 1.052 208 K CA 1.179 57.370 56.287 -0.160 0.000 0.945 208 K CB -0.460 31.964 32.500 -0.127 0.000 0.722 208 K HN 0.437 nan 8.250 nan 0.000 0.443 209 K N 0.107 120.360 120.400 -0.245 0.000 2.009 209 K HA -0.174 4.171 4.320 0.043 0.000 0.210 209 K C 1.446 177.849 176.600 -0.328 0.000 1.049 209 K CA 1.552 57.618 56.287 -0.367 0.000 0.929 209 K CB 0.025 32.152 32.500 -0.621 0.000 0.714 209 K HN 0.216 nan 8.250 nan 0.000 0.440 210 H N -1.920 117.099 119.070 -0.085 0.000 2.885 210 H HA 0.265 4.836 4.556 0.025 0.000 0.260 210 H C 0.281 175.560 175.328 -0.083 0.000 0.985 210 H CA 0.249 56.252 56.048 -0.074 0.000 1.210 210 H CB 1.274 30.993 29.762 -0.071 0.000 1.466 210 H HN 0.041 nan 8.280 nan 0.000 0.493 211 S N 1.073 116.764 115.700 -0.015 0.000 2.977 211 S HA 0.026 4.522 4.470 0.043 0.000 0.250 211 S C 1.551 176.087 174.600 -0.107 0.000 1.005 211 S CA -0.359 57.822 58.200 -0.031 0.000 1.081 211 S CB 0.716 63.906 63.200 -0.016 0.000 1.018 211 S HN 0.439 nan 8.310 nan 0.000 0.539 212 Q N 0.345 119.987 119.800 -0.263 0.000 2.224 212 Q HA 0.005 4.371 4.340 0.043 0.000 0.203 212 Q C 0.460 176.210 176.000 -0.416 0.000 0.970 212 Q CA 1.468 57.008 55.803 -0.438 0.000 0.865 212 Q CB -0.536 27.758 28.738 -0.739 0.000 0.922 212 Q HN 0.516 nan 8.270 nan 0.000 0.445 213 F N 0.959 120.911 119.950 0.003 0.000 2.693 213 F HA 0.286 4.833 4.527 0.033 0.000 0.303 213 F C 0.591 176.384 175.800 -0.012 0.000 1.097 213 F CA -1.386 56.610 58.000 -0.007 0.000 1.330 213 F CB 0.199 39.194 39.000 -0.008 0.000 1.067 213 F HN -0.048 nan 8.300 nan 0.000 0.565 214 I N 1.011 121.661 120.570 0.134 0.000 2.906 214 I HA -0.124 4.072 4.170 0.043 0.000 0.302 214 I C 1.641 177.787 176.117 0.047 0.000 1.220 214 I CA 0.489 61.851 61.300 0.103 0.000 1.441 214 I CB -0.246 37.818 38.000 0.105 0.000 1.336 214 I HN 0.241 nan 8.210 nan 0.000 0.565 215 G N 6.832 115.590 108.800 -0.069 0.000 3.424 215 G HA2 0.152 4.137 3.960 0.043 0.000 0.263 215 G HA3 0.152 4.137 3.960 0.043 0.000 0.263 215 G C -0.220 174.273 174.900 -0.679 0.000 1.310 215 G CA 0.036 44.943 45.100 -0.320 0.000 1.089 215 G HN 0.517 nan 8.290 nan 0.000 0.534 216 Y N -0.676 119.645 120.300 0.035 0.000 2.553 216 Y HA 0.447 5.022 4.550 0.042 0.000 0.347 216 Y C -2.187 173.729 175.900 0.028 0.000 1.019 216 Y CA -2.792 55.324 58.100 0.028 0.000 1.032 216 Y CB 2.054 40.528 38.460 0.023 0.000 1.284 216 Y HN -0.096 nan 8.280 nan 0.000 0.466 217 P HA 0.255 nan 4.420 nan 0.000 0.276 217 P C -0.714 176.653 177.300 0.111 0.000 1.243 217 P CA 0.330 63.496 63.100 0.110 0.000 0.768 217 P CB 0.719 32.471 31.700 0.087 0.000 0.856 218 I N 2.960 123.581 120.570 0.085 0.000 2.354 218 I HA 0.175 4.371 4.170 0.043 0.000 0.286 218 I C 0.223 176.390 176.117 0.083 0.000 1.007 218 I CA -0.350 60.997 61.300 0.079 0.000 1.167 218 I CB 1.295 39.329 38.000 0.056 0.000 1.320 218 I HN 0.158 nan 8.210 nan 0.000 0.458 219 T N 7.450 122.076 114.554 0.120 0.000 2.743 219 T HA 0.433 4.809 4.350 0.043 0.000 0.293 219 T C 0.135 174.974 174.700 0.231 0.000 0.945 219 T CA -0.438 61.754 62.100 0.153 0.000 1.030 219 T CB 0.572 69.543 68.868 0.171 0.000 0.912 219 T HN 0.303 nan 8.240 nan 0.000 0.483 220 L N 4.537 125.863 121.223 0.170 0.000 2.295 220 L HA 0.350 4.716 4.340 0.043 0.000 0.288 220 L C -0.285 176.739 176.870 0.257 0.000 1.079 220 L CA -1.015 53.937 54.840 0.186 0.000 0.830 220 L CB -0.276 41.839 42.059 0.093 0.000 1.200 220 L HN 0.554 nan 8.230 nan 0.000 0.438 221 Y N 2.741 123.049 120.300 0.013 0.000 2.397 221 Y HA 0.180 4.755 4.550 0.042 0.000 0.335 221 Y C 0.261 176.168 175.900 0.013 0.000 1.213 221 Y CA -0.726 57.382 58.100 0.012 0.000 1.391 221 Y CB 0.591 39.058 38.460 0.013 0.000 1.293 221 Y HN 0.348 nan 8.280 nan 0.000 0.557 222 L N 4.446 125.756 121.223 0.145 0.000 2.292 222 L HA 0.256 4.622 4.340 0.043 0.000 0.284 222 L C 0.071 176.996 176.870 0.092 0.000 1.065 222 L CA -0.872 54.019 54.840 0.084 0.000 0.806 222 L CB 0.420 42.502 42.059 0.038 0.000 1.175 222 L HN 0.665 nan 8.230 nan 0.000 0.431 223 E N 4.369 124.612 120.200 0.072 0.000 2.452 223 E HA -0.083 4.293 4.350 0.043 0.000 0.261 223 E C -0.131 176.496 176.600 0.045 0.000 0.987 223 E CA 0.146 56.581 56.400 0.059 0.000 0.926 223 E CB 0.480 30.206 29.700 0.043 0.000 0.934 223 E HN 0.657 nan 8.360 nan 0.000 0.452 224 K N 1.409 121.836 120.400 0.044 0.000 2.217 224 K HA -0.068 4.278 4.320 0.043 0.000 0.202 224 K C 0.759 177.373 176.600 0.023 0.000 1.051 224 K CA 1.052 57.358 56.287 0.032 0.000 0.952 224 K CB 0.231 32.751 32.500 0.034 0.000 0.736 224 K HN 0.653 nan 8.250 nan 0.000 0.453 225 E N -0.154 120.060 120.200 0.023 0.000 2.372 225 E HA 0.250 4.626 4.350 0.043 0.000 0.279 225 E C -1.185 175.425 176.600 0.017 0.000 0.946 225 E CA -0.633 55.778 56.400 0.018 0.000 0.769 225 E CB 1.712 31.421 29.700 0.016 0.000 1.230 225 E HN -0.049 nan 8.360 nan 0.000 0.442 226 R N 0.000 120.508 120.500 0.013 0.000 2.786 226 R HA 0.000 4.366 4.340 0.043 0.000 0.208 226 R CA 0.000 56.106 56.100 0.010 0.000 0.921 226 R CB 0.000 30.304 30.300 0.006 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535